Methyl salicylate 2-ethylbutyrate

Identification

Generic Name

Methyl salicylate 2-ethylbutyrate

DrugBank Accession Number

DB14130

Background

Not Available

Type

Small Molecule

Groups

Experimental

Structure

3D

Download

MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for Methyl salicylate 2-ethylbutyrate (DB14130)

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Weight

Average: 250.294
Monoisotopic: 250.12050906

Chemical Formula

C₁₄H₁₈O₄

Synonyms

• Methyl diethylacetylsalicylate
• Salicylic acid, methyl ester, 2-ethylbutyrate

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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

Not Available

Food Interactions

Not Available

Products

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Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
Thera Derm	Methyl salicylate 2-ethylbutyrate (28 mg/240mg) + 7-Aminodesacetoxycephalosporanic acid (450 mg/240mg) + Camphor leaf oil (6 mg/240mg) + Menthol (13 mg/240mg) + Peppermint oil (13 mg/240mg)	Lotion	Topical	Manna Omni International Incorporated	2017-10-31	Not applicable
Thera Derm Roll On	Methyl salicylate 2-ethylbutyrate (18 mg/90mg) + (-)-menthol 1-propylene glycol carbonate (9 mg/90mg) + Camphor (4 mg/90mg) + Peppermint oil (9 mg/90mg)	Liquid	Topical	Manna Omni International Incorporated	2017-07-31	Not applicable
TheraDerm	Methyl salicylate 2-ethylbutyrate (24 mg/120mg) + Camphor (5 mg/120mg) + Menthol (12 mg/120mg) + Peppermint oil (12 mg/120mg)	Spray	Topical	Manna Omni International Incorporated	2017-03-17	Not applicable

Unapproved/Other Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
Thera Derm	Methyl salicylate 2-ethylbutyrate (28 mg/240mg) + 7-Aminodesacetoxycephalosporanic acid (450 mg/240mg) + Camphor leaf oil (6 mg/240mg) + Menthol (13 mg/240mg) + Peppermint oil (13 mg/240mg)	Lotion	Topical	Manna Omni International Incorporated	2017-10-31	Not applicable
Thera Derm Roll On	Methyl salicylate 2-ethylbutyrate (18 mg/90mg) + (-)-menthol 1-propylene glycol carbonate (9 mg/90mg) + Camphor (4 mg/90mg) + Peppermint oil (9 mg/90mg)	Liquid	Topical	Manna Omni International Incorporated	2017-07-31	Not applicable
TheraDerm	Methyl salicylate 2-ethylbutyrate (24 mg/120mg) + Camphor (5 mg/120mg) + Menthol (12 mg/120mg) + Peppermint oil (12 mg/120mg)	Spray	Topical	Manna Omni International Incorporated	2017-03-17	Not applicable

Categories

Drug Categories

Not Available

Classification

Not classified

Affected organisms

Not Available

Chemical Identifiers

UNII

J8D9175Q0G

CAS number

85005-92-1

InChI Key

QXNXIPALJCPMNY-UHFFFAOYSA-N

InChI

InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

IUPAC Name

methyl 2-[(2-ethylbutanoyl)oxy]benzoate

SMILES

CCC(CC)C(=O)OC1=CC=CC=C1C(=O)OC

References

General References

Not Available

External Links

ChemSpider

731086

RxNav

1921110

ZINC

ZINC000000363950

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count
Not Available	Completed	Treatment	Hypopituitarism	1

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Lotion	Topical
Liquid	Topical
Spray	Topical

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0547 mg/mL	ALOGPS
logP	3.43	ALOGPS
logP	3.72	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-6.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	52.6 Å2	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	67.62 m3·mol-1	Chemaxon
Polarizability	26.83 Å3	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0292-7950000000-1c9b3fd2e8d0d1660535
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00si-9120000000-f738a33768f3a393abcc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9500000000-3e7f72a1156987801108
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9010000000-8c62cb89bf5bb02d500c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dv-9400000000-bdc97e5eabcb8edf9869
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pw9-9400000000-9af15b014efe8232875a
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å2)	Source type	Source
[M-H]-	170.8952739	predicted	DarkChem Lite v0.1.0
[M+H]+	171.2775739	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.2866739	predicted	DarkChem Lite v0.1.0

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Drug created at June 26, 2018 13:24 / Updated at June 12, 2020 16:53